2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione

C15H10Br2N2O2 — CID 106674540

IUPAC2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
SMILESNc1cc(Br)cc(CN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C15H10Br2N2O2/c16-9-1-2-12-13(6-9)15(21)19(14(12)20)7-8-3-10(17)5-11(18)4-8/h1-6H,7,18H2
InChIKeyKTZRVNJVNUYYCQ-UHFFFAOYSA-N
MW410.07 g/mol
LogP3.59
Rot. Bonds2

About 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione

2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione (PubChem CID 106674540) has the molecular formula C15H10Br2N2O2 and a molecular weight of 410.07 g/mol. Its IUPAC name is 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
PubChem CID106674540
Molecular FormulaC15H10Br2N2O2
Molecular Weight410.07 g/mol
Exact Mass407.91
IUPAC Name2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
SMILESNc1cc(Br)cc(CN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C15H10Br2N2O2/c16-9-1-2-12-13(6-9)15(21)19(14(12)20)7-8-3-10(17)5-11(18)4-8/h1-6H,7,18H2
InChIKeyKTZRVNJVNUYYCQ-UHFFFAOYSA-N
XLogP3.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.07
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
2-[(4-amino-2-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674615
2-[(3-bromo-5-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
CID 79782001
2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
CID 60774167
2-[(3-amino-2-fluorophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 107347785
1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one
CID 103350114
2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 151131845
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 61017162
2-(5-amino-2-fluorophenyl)-5-bromoisoindole-1,3-dione
CID 43167704
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione?
The IUPAC name of 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione (CID 106674540) is 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione?
The canonical SMILES for 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione is Nc1cc(Br)cc(CN2C(=O)c3ccc(Br)cc3C2=O)c1.
What is the InChIKey of 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione?
The InChIKey is KTZRVNJVNUYYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2N2O2/c16-9-1-2-12-13(6-9)15(21)19(14(12)20)7-8-3-10(17)5-11(18)4-8/h1-6H,7,18H2.
What are the key properties of 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione?
2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione has a molecular weight of 410.07 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione is sourced from PubChem (CID 106674540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).